Determination of Reactive Properties of a Series of Mono-Functionalized Bis-tetrathiafulvalene Employing DFT Calculations

Amel Bendjeddou, Tahar Abbaz, Abdelkrim Gouasmia, Didier Villemin

Abstract


Density functional Theory (DFT) calculations at the B3LYP/6-31G (d,p) level of theory are carried out to investigate the equilibrium geometry of the novel compounds 3(a-e). Moreover, The Molecular electrostatic Potential (MEP) analysis reveals the sites for electrophilic attack and nucleophilic reactions within the molecules. Additionally, the reactivity and reactive site within the mono-functionalized bis-tetrathiafulvalenes, dipole moment, theoretical study of the electronic structure, nonlinear optical properties (NLO), and natural bonding orbital (NBO) analysis are performed and discussed.


Keywords


Tetrathiafulvalenes; density functional theory; computational chemistry; electronic structure; quantum chemical calculations.

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